Journal of Supercritical Fluids最新文献

{"title":"Assessment of new semi-empirical density based model for prediction the solubility of pharmaceutical components in supercritical carbon dioxide","authors":"C. Bouhallas ,&nbsp;A. Abdallah el hadj ,&nbsp;Y. Ammi ,&nbsp;A. Belghait","doi":"10.1016/j.supflu.2024.106351","DOIUrl":"10.1016/j.supflu.2024.106351","url":null,"abstract":"<div><p>In this paper, a new semi-empirical density-based model was developed to correlate drug compounds solubility in supercritical carbon dioxide (SC-CO₂) as a function of temperature and density of supercritical carbon dioxide. The proposed approach has successfully predicted the solubility of 282 pharmaceutical compounds accounting for 7469 experimental data points collected from literature published between 1994 and 2024. Several statistical metrics, including average absolute relative deviation (AARD=7.24 %), coefficient of correlation (R=0.9987), and coefficient of determination (R²=0.994) were used to validate the reliability of the proposed model and compared with twenty existing density-based models. The overall results demonstrate the accuracy of the proposed model and its suitability for the correlation of solubility.</p></div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"213 ","pages":"Article 106351"},"PeriodicalIF":3.4,"publicationDate":"2024-07-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141769196","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Sequential extraction as a pioneering method to separate resin from bacuri fruit shell","authors":"Lucas Cantão Freitas ,&nbsp;Flávia Cristina Seabra Pires ,&nbsp;Tiago Costa de Araújo ,&nbsp;Raul Nunes de Carvalho Junior","doi":"10.1016/j.supflu.2024.106347","DOIUrl":"10.1016/j.supflu.2024.106347","url":null,"abstract":"<div><p>Sequential extraction (SE) using supercritical CO₂ plus ethanol was applied to separate resin from bacuri fruit shell, where process parameters such as particle size, pressure and cosolvent use were studied. The extracts obtained were also analyzed for phenolic compounds and antioxidant capacity. The extraction results showed that SE was able to separate the resin, which is the first report described in the literature, resulting in a patent. Furthermore, the smaller particle size (0.25 mm) showed the higher extraction rates, providing good yields of lipid extracts (up to 10.09 wt%) and ethanolic extracts (up to 13.78 wt%). The extracts presented good levels of phenolic compounds, which was associated with its high antioxidant capacity. Thus, the application of SE added value to bacuri fruit shell, enabling new strands for potential applications in the food, pharmaceutical and cosmetic industries, placing this by-product in the Amazon bioeconomy scenario.</p></div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"213 ","pages":"Article 106347"},"PeriodicalIF":3.4,"publicationDate":"2024-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141850849","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Experimental analysis and modeling of aprepitant (an antiemetic drug for chemotherapy) solubility in subcritical water with/without co-solvent","authors":"Hadi Share Mohammadi,&nbsp;Ali Haghighi Asl,&nbsp;Maryam Khajenoori","doi":"10.1016/j.supflu.2024.106356","DOIUrl":"10.1016/j.supflu.2024.106356","url":null,"abstract":"<div><p>This action described the experimental equilibrium solubility of aprepitant (APT), an antiemetic drug for chemotherapy, in subcritical water (SW) with/without ethanol as co-solvent, acquired through a static method between 298.15 and 393.15 K and 0–15 % (w/w) of ethanol and the constant pressure of 10 bar. The mole fraction of APT was obtained in the range of 0.39×10⁻⁴ to 9.10×10⁻⁴ while its mole fraction by cosolvent varied from 0.75×10⁻⁴ to 22.98×10⁻⁴. The obtained results represented the significant effect of solvent temperature on the solubility of APT. For both studied systems, the solubility data was successfully correlated with two well-known semi-empirical temperature-based models, namely the linear and modified Apelblat models. Results from applying statistical criteria exhibited that the modified Apelblat model had the highest accordance with experimental data. Finally, using the obtained correlation results, the apparent thermodynamic analysis including enthalpy, entropy, and Gibbs free energy of dissolution for APT dissolved in SW was obtained.</p></div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"213 ","pages":"Article 106356"},"PeriodicalIF":3.4,"publicationDate":"2024-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141769183","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A molecular dynamics investigation into the polymer tackifiers in supercritical CO2 fracturing fluids under wellbore conditions","authors":"Zhaozhong Yang ,&nbsp;Wanyu Luo ,&nbsp;Liehui Zhang ,&nbsp;Jingyi Zhu ,&nbsp;Xiaogang Li ,&nbsp;Yulong Zhao ,&nbsp;Xin Chen ,&nbsp;Chen Liu","doi":"10.1016/j.supflu.2024.106352","DOIUrl":"10.1016/j.supflu.2024.106352","url":null,"abstract":"<div><p>SC-CO₂ fracturing technology is a feasible method for green extraction of unconventional oil and gas reservoirs. However, due to a series of problems such as sand transportation during SC-CO₂ fracturing, CO₂ thickening has become the focus of current research. Polymer thickeners have been widely used in oilfields. Due to the macroscopic nature and limitations of laboratory experiments, we have not been able to elucidate the microscopic mechanism of polymer thickening CO₂ and the viscosity change of the CO₂ fracturing fluid system downhole after polymer addition. In this study, we used all-atom modeling and molecular simulation of the COMPASSII force field. We selected nine polymers to study their microscopic properties and the factors affecting their effects. Finally, we simulated the viscosity change of the CO₂ system after the addition of polymer tackifiers in the wellbore under the CO₂ fracturing construction conditions by combining the data from one well in the oilfield.</p></div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"212 ","pages":"Article 106352"},"PeriodicalIF":3.4,"publicationDate":"2024-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141638718","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New solvothermal flow synthesis of strontium titanate nanoparticles based on the use of acetylacetonate precursors in water/ethanol mixture","authors":"A. Dandre ,&nbsp;G. Philippot ,&nbsp;M. Maglione ,&nbsp;J.M. Bassat ,&nbsp;W. Baaziz ,&nbsp;O. Ersen ,&nbsp;C. Aymonier","doi":"10.1016/j.supflu.2024.106353","DOIUrl":"10.1016/j.supflu.2024.106353","url":null,"abstract":"<div><p>In this study, strontium titanate (SrTiO₃) nanoparticles were obtained utilizing a one-step supercritical continuous solvothermal synthesis process involving acetylacetonate precursors for both strontium and titanium cations instead of the historical alkoxide ones. These precursors are expensive, difficult to access (especially for strontium isopropoxyde) and inadequately stable, forcing the use of a glove box and controlled atmospheres, which is not the case for acetylacetonates. Pure SrTiO₃ nanoparticles with a crystallite size of roughly 20 nm were successfully synthesized. In addition to the cubic structure of SrTiO₃, FTIR revealed surface functions that are typical of \"wet\" processes, while Raman spectroscopy showed the activation of non-centrosymmetric modes brought on by non-linear contributions. The nanoparticles show a faceted shape and are stable at elevated temperatures (up to 800 °C), according to <em>in-situ</em> high temperature XRD measurements. However, due to a chemical deficiency in strontium, titanium dioxide (TiO₂) phases are formed at higher temperatures. <em>In-situ</em> high temperature HRTEM investigations showed the existence of two populations of particles, with a better stability for the bigger-sized particles after thermal treatment as well as the sintering and restructuring of the smallest ones. Also, the microscopy results suggest the possibility of a chemical inhomogeneity within the crystallites. Overall, this study offers important new knowledge on the physicochemical characteristics of the synthesized SrTiO₃ nanoparticles and their thermal stability using a novel supercritical continuous solvothermal approach based on the use of acetylacetonate precursors.</p></div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"213 ","pages":"Article 106353"},"PeriodicalIF":3.4,"publicationDate":"2024-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0896844624001888/pdfft?md5=3dcb0274f24be3641efa8c8216d528e2&pid=1-s2.0-S0896844624001888-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141714341","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of temperature and pressure on hydrothermal extraction kinetics of green coffee beans","authors":"Takafumi Sato ,&nbsp;Takeru Kudo ,&nbsp;Masato Takamatsu ,&nbsp;Tetsuo Honma ,&nbsp;Naotsugu Itoh","doi":"10.1016/j.supflu.2024.106350","DOIUrl":"10.1016/j.supflu.2024.106350","url":null,"abstract":"<div><p>Hydrothermal extraction of green coffee beans was examined by using a semi-batch type apparatus and an optical cell for extracting beneficial compounds. Extraction curves were evaluated across varying temperatures (373–523 K) and pressures (0.6–2.1 MPa). At 473 K, increasing pressure enhanced the extraction of caffeoylquinic acids (CQAs), total phenolic content (TPC), antioxidant capacity (AOC), and caffeine. At 2.1 MPa, TPC remained constant with temperature, while AOC, CQAs, and caffeine initially increased then decreased at higher temperatures. Direct observations confirmed high temperature promoted extraction. An extraction model was proposed to account for decomposition of components at high temperatures, effectively reproducing experimental curves. This model estimated equilibrium values and rate constants representing initial extraction rate. The obtained results indicate that adjusting temperature, extraction time, and pressure can control extract composition during hydrothermal extraction of green coffee beans.</p></div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"213 ","pages":"Article 106350"},"PeriodicalIF":3.4,"publicationDate":"2024-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141713510","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of heat transfer on the pressurization, extraction, and depressurization stages of a supercritical CO2 extraction process. 2. Simulation of a two-vessel industrial plant","authors":"Felipe R. Toledo,&nbsp;José M. del Valle","doi":"10.1016/j.supflu.2024.106348","DOIUrl":"10.1016/j.supflu.2024.106348","url":null,"abstract":"<div><p>In this work, we simulated the heat transfer in a two-vessel (1-m³, length-to-diameter ratio of 4) industrial plant to assess the effect of the temperature gradients formed during the reconditioning stage on the extraction curves. We simulated the extraction of 1-mm particles using 5 mm/s of CO₂ at 48 MPa and 40 °C (case with an imposed temperature gradient) or 60 °C (case with temperature gradients from the reconditioning stage), with the service fluid at 60 °C. The results of these non-isothermal extractions were compared with those obtained in representative isothermal cases. The temperature gradients slightly affected the cumulative extraction curves in non-isothermal cases. We considered the presence of a basket containing the solid substrate. We also changed the superficial CO₂ velocity to 3 or 10 mm/s and the particle size to 0.50 or 1.25 mm to compare the extraction curves. The effects of the basket and the changes in superficial CO₂ velocity and particle size were minor. We simulated a limit case with higher temperature and pressure (80 °C and 70 MPa), where the extraction time was extremely short (10 min) and more significant temperature gradients were formed during the reconditioning stage. We observed more significant differences at this extreme extraction condition than when using an isothermal process at the required extraction temperature.</p></div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"213 ","pages":"Article 106348"},"PeriodicalIF":3.4,"publicationDate":"2024-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141696114","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Facile preparation of conductive silicone rubber composite foams with tunable cell morphologies and absorption-dominant characteristics","authors":"Tianping Zhang ,&nbsp;Menglong Xu ,&nbsp;Weijun Zhen ,&nbsp;Ling Zhao","doi":"10.1016/j.supflu.2024.106346","DOIUrl":"10.1016/j.supflu.2024.106346","url":null,"abstract":"<div><p>Flexible silicone rubber (SR) foams with tunable cellular morphologies were fabricated <em>via</em> supercritical CO₂ foaming. Conductive carbon black (CB) modified at a low cost and with high complex viscosity was preferentially selected. The effects of the pore size and void fraction on the electrical conductivity and dielectric permittivity of the SR/CB composite foams were carefully investigated. The pore size of the foams affected the specific shielding effectiveness (<em>SSE</em>) and absorption coefficient (<em>A</em>), whereas the variation in the void fraction did not generate evident changes. In comparison with its solid counterpart, a foam with a pore diameter of 59.9 μm showed a 50 % decrease in density, 31.6 % increase in absorptivity, and 95.7 % increase in <em>SSE</em>, demonstrating a considerable electromagnetic interference shielding effectiveness (EMI <em>SE</em>). Decreases in the pore size and void fraction of the foams improved compression modulus and strength. In addition, sample preparation process was simplified, making industrial production easier.</p></div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"213 ","pages":"Article 106346"},"PeriodicalIF":3.4,"publicationDate":"2024-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141715104","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Selective extraction of carnosic acid, carnosol, and rosmarinic acid from Rosmarinus officinalis L. using supercritical fluid and their antioxidant activity","authors":"Meryem Boufetacha ,&nbsp;Abdelilah Ayad ,&nbsp;Nicolas Thiebault ,&nbsp;Nadia Boussetta ,&nbsp;Elkhadir Gharibi ,&nbsp;Mohammed Benali","doi":"10.1016/j.supflu.2024.106344","DOIUrl":"https://doi.org/10.1016/j.supflu.2024.106344","url":null,"abstract":"<div><p><em>Rosmarinus officinalis</em> L. is one of the most widely exploited medicinal plants for its bioactive compounds, including rosmarinic acid (RA), carnosic acid (CA) and carnosol (CAR). This study aims to selectively extract these compounds, using supercritical fluids extraction with carbon dioxide and ethanol as co-solvents, based on the Hansen solubility parameters approach. This approach predicted that CA and CAR are highly soluble in the supercritical fluid. However, a weak interaction was predicted between RA and this fluid. The experimental findings indicated the highest amounts of RA and CA were observed at 150 bar and 80°C, resulting in yields of 3.43 mg/g dry weight (DW), and 18.9 mg/g DW, respectively. Favourable extraction conditions for CAR were recorded at 250 bar and 40°C, with a content of 19.1 mg/g DW. Evaluation of antioxidant activity using DPPH tests revealed that extracts obtained at 250 bar at 40 and 80°C rich in CAR have a stronger antioxidant power.</p></div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"212 ","pages":"Article 106344"},"PeriodicalIF":3.4,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141594336","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A comparative analysis of density-based and neural network modeling for predicting the solubility of organic compounds in supercritical carbon dioxide","authors":"Mohammad Mahdi Barzegar,&nbsp;Feridun Esmaeilzadeh,&nbsp;Ali Zandifar","doi":"10.1016/j.supflu.2024.106345","DOIUrl":"10.1016/j.supflu.2024.106345","url":null,"abstract":"<div><p>This study investigates the estimation of solute solubility in supercritical carbon dioxide (SC-CO₂) within a pressure and temperature range of 80 bar to 490.29 bar and 308 K to 423 K. We propose a novel empirical model that establishes a correlation between relevant parameters and the targeted solubility. A feature importance algorithm facilitated the development of this empirical model. The model’s accuracy is comprehensively evaluated using 40 published experimental datasets, with an average absolute relative deviation (AARD) of 9.9 %. It demonstrates superior performance compared to 12 previously established models. Furthermore, a fine-tuned artificial neural network (ANN) is developed to harness the unique capabilities of machine learning techniques. The ANN outperforms the proposed model, achieving a significantly lower AARD% of 4.38. This outcome emphasizes the potential of machine learning techniques, particularly ANNs, for achieving superior accuracy.</p></div>","PeriodicalId":17078,"journal":{"name":"Journal of Supercritical Fluids","volume":"212 ","pages":"Article 106345"},"PeriodicalIF":3.4,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141556762","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}